4-[1-[(4,4-dimethylazepan-1-yl)methyl]cyclopropyl]aniline

C18H28N2 — CID 115913256

IUPAC4-[1-[(4,4-dimethylazepan-1-yl)methyl]cyclopropyl]aniline
SMILESCC1(C)CCCN(CC2(c3ccc(N)cc3)CC2)CC1
InChIInChI=1S/C18H28N2/c1-17(2)8-3-12-20(13-11-17)14-18(9-10-18)15-4-6-16(19)7-5-15/h4-7H,3,8-14,19H2,1-2H3
InChIKeyHWAFZHRMAZNUBX-UHFFFAOYSA-N
MW272.44 g/mol
LogP3.81
Rot. Bonds3

About 4-[1-[(4,4-dimethylazepan-1-yl)methyl]cyclopropyl]aniline

4-[1-[(4,4-dimethylazepan-1-yl)methyl]cyclopropyl]aniline (PubChem CID 115913256) has the molecular formula C18H28N2 and a molecular weight of 272.44 g/mol. Its IUPAC name is 4-[1-[(4,4-dimethylazepan-1-yl)methyl]cyclopropyl]aniline.

Molecular Properties

Compound Name4-[1-[(4,4-dimethylazepan-1-yl)methyl]cyclopropyl]aniline
PubChem CID115913256
Molecular FormulaC18H28N2
Molecular Weight272.44 g/mol
Exact Mass272.23
IUPAC Name4-[1-[(4,4-dimethylazepan-1-yl)methyl]cyclopropyl]aniline
SMILESCC1(C)CCCN(CC2(c3ccc(N)cc3)CC2)CC1
InChIInChI=1S/C18H28N2/c1-17(2)8-3-12-20(13-11-17)14-18(9-10-18)15-4-6-16(19)7-5-15/h4-7H,3,8-14,19H2,1-2H3
InChIKeyHWAFZHRMAZNUBX-UHFFFAOYSA-N
XLogP3.81
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.44
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4,4-dimethylazepan-1-yl)methyl]cyclopropyl]aniline?
The IUPAC name of 4-[1-[(4,4-dimethylazepan-1-yl)methyl]cyclopropyl]aniline (CID 115913256) is 4-[1-[(4,4-dimethylazepan-1-yl)methyl]cyclopropyl]aniline.
What is the SMILES notation for 4-[1-[(4,4-dimethylazepan-1-yl)methyl]cyclopropyl]aniline?
The canonical SMILES for 4-[1-[(4,4-dimethylazepan-1-yl)methyl]cyclopropyl]aniline is CC1(C)CCCN(CC2(c3ccc(N)cc3)CC2)CC1.
What is the InChIKey of 4-[1-[(4,4-dimethylazepan-1-yl)methyl]cyclopropyl]aniline?
The InChIKey is HWAFZHRMAZNUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2/c1-17(2)8-3-12-20(13-11-17)14-18(9-10-18)15-4-6-16(19)7-5-15/h4-7H,3,8-14,19H2,1-2H3.
What are the key properties of 4-[1-[(4,4-dimethylazepan-1-yl)methyl]cyclopropyl]aniline?
4-[1-[(4,4-dimethylazepan-1-yl)methyl]cyclopropyl]aniline has a molecular weight of 272.44 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4,4-dimethylazepan-1-yl)methyl]cyclopropyl]aniline is sourced from PubChem (CID 115913256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).